Compound Detail
CHEMBL140274
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C#CC[C@@H](C(=O)N[C@H](/C=C/C(=O)OC1CCC1)C[C@@H]1CCNC1=O)n1cccc(NC(=O)c2cc(C)on2)c1=O
Basic Information
| ChEMBL ID | CHEMBL140274 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NAAPUTBPXQUAAW-ZBVVWYEHSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
549.6
MW (Da)
1.62
ALogP
9
HBA
3
HBD
161.6
PSA (Ų)
0.22
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Enterovirus CHEMBL613749 | EC50 | 7.05 | 7.05 | 90.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 3.3 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Enterovirus | EC50 | = | 90.0 | nM | 7.05 | In vitro anti-rhinoviral activity against human rhinovirus serotypes 2,3,9,14,16... | 14521419 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14521419 | 10.1021/jm030166l | Canis familiaris | 4 |
| 14521419 | 10.1021/jm030166l | Homo sapiens | 3 |
| 14521419 | 10.1021/jm030166l | ADMET | 3 |
| 14521419 | 10.1021/jm030166l | No relevant target | 2 |
| 14521419 | 10.1021/jm030166l | Human rhinovirus A protease | 1 |
| 14521419 | 10.1021/jm030166l | Enterovirus | 1 |
| 14521419 | 10.1021/jm030166l | Cynomolgus monkey | 1 |
| 14521419 | 10.1021/jm030166l | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine